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	hartrees
Energy at 0K	-195.305905
Energy at 298.15K	-195.313423
HF Energy	-195.305905
Nuclear repulsion energy	155.715201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3108	13.06
2	A	3170	3031	7.60
3	A	3160	3021	41.45
4	A	3158	3019	5.44
5	A	3146	3008	10.98
6	A	3132	2995	10.79
7	A	3101	2964	18.03
8	A	3044	2910	30.49
9	A	1748	1671	8.44
10	A	1717	1642	12.45
11	A	1501	1435	13.18
12	A	1487	1421	7.74
13	A	1458	1394	5.52
14	A	1424	1361	1.15
15	A	1358	1299	0.05
16	A	1336	1277	0.45
17	A	1324	1266	0.86
18	A	1151	1100	0.92
19	A	1087	1039	0.99
20	A	1084	1036	1.61
21	A	1041	995	17.72
22	A	1017	972	17.74
23	A	1003	959	23.36
24	A	966	924	43.99
25	A	915	875	6.92
26	A	850	812	0.92
27	A	673	644	7.08
28	A	582	556	4.08
29	A	397	380	1.88
30	A	253	242	2.34
31	A	227	217	1.09
32	A	188	180	1.22
33	A	149	143	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.154	-0.598	-0.112
C2	1.457	0.510	0.107
C3	0.010	0.653	-0.092
C4	-0.888	-0.290	0.172
C5	-2.360	-0.153	-0.048
H6	1.686	-1.496	-0.497
H7	3.219	-0.640	0.076
H8	1.977	1.401	0.448
H9	-0.329	1.616	-0.465
H10	-0.548	-1.232	0.591
H11	-2.613	0.825	-0.456
H12	-2.719	-0.916	-0.742
H13	-2.907	-0.291	0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3272	2.4825	3.0711	4.5368	1.0833	1.0818	2.0830	3.3450	2.8634	4.9870	4.9239	5.1679
C2	1.3272		1.4681	2.4791	3.8782	2.1073	2.1038	1.0857	2.1769	2.7005	4.1213	4.4941	4.5053
C3	2.4825	1.4681		1.3284	2.5041	2.7549	3.4635	2.1725	1.0867	2.0812	2.6538	3.2142	3.2182
C4	3.0711	2.4791	1.3284		1.4947	2.9203	4.1230	3.3379	2.0855	1.0861	2.1475	2.1400	2.1417
C5	4.5368	3.8782	2.5041	1.4947		4.2867	5.6017	4.6339	2.7263	2.2037	1.0896	1.0920	1.0918
H6	1.0833	2.1073	2.7549	2.9203	4.2867		1.8467	3.0604	3.7068	2.4989	4.8856	4.4494	4.9458
H7	1.0818	2.1038	3.4635	4.1230	5.6017	1.8467		2.4174	4.2383	3.8478	6.0365	6.0000	6.1890
H8	2.0830	1.0857	2.1725	3.3379	4.6339	3.0604	2.4174		2.4889	3.6507	4.7135	5.3697	5.1870
H9	3.3450	2.1769	1.0867	2.0855	2.7263	3.7068	4.2383	2.4889		3.0453	2.4177	3.4930	3.4801
H10	2.8634	2.7005	2.0812	1.0861	2.2037	2.4989	3.8478	3.6507	3.0453		3.0970	2.5671	2.5568
H11	4.9870	4.1213	2.6538	2.1475	1.0896	4.8856	6.0365	4.7135	2.4177	3.0970		1.7677	1.7704
H12	4.9239	4.4941	3.2142	2.1400	1.0920	4.4494	6.0000	5.3697	3.4930	2.5671	1.7677		1.7555
H13	5.1679	4.5053	3.2182	2.1417	1.0918	4.9458	6.1890	5.1870	3.4801	2.5568	1.7704	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.201	C1	C2	H8	119.031
C2	C1	H6	121.576	C2	C1	H7	121.357
C2	C3	C4	124.807	C2	C3	H9	116.081
C3	C2	H8	115.764	C3	C4	C5	124.893
C3	C4	H10	118.730	C4	C3	H9	119.101
C4	C5	H11	111.430	C4	C5	H12	110.681
C4	C5	H13	110.829	C5	C4	H10	116.372
H6	C1	H7	117.062	H11	C5	H12	108.243
H11	C5	H13	108.503	H12	C5	H13	107.004

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.288
2	C	-0.080
3	C	-0.132
4	C	-0.120
5	C	-0.230
6	H	0.116
7	H	0.113
8	H	0.118
9	H	0.117
10	H	0.126
11	H	0.085
12	H	0.087
13	H	0.088

	x	y	z	Total
	-0.509	-0.024	0.033	0.511
CHELPG
AIM
ESP

	x	y	z
x	12.634	-0.088	-0.142
y	-0.088	8.766	-0.017
z	-0.142	-0.017	5.834

<r²>	158.640
(<r²>)^1/2	12.595

All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)